2,2,3,3,4,4-hexafluorohex-5-enoic acid

C6H4F6O2 — CID 139827298

IUPAC2,2,3,3,4,4-hexafluorohex-5-enoic acid
SMILESC=CC(F)(F)C(F)(F)C(F)(F)C(=O)O
InChIInChI=1S/C6H4F6O2/c1-2-4(7,8)6(11,12)5(9,10)3(13)14/h2H,1H2,(H,13,14)
InChIKeyGWCGJJUOHHPXGZ-UHFFFAOYSA-N
MW222.08 g/mol
LogP2.16
Rot. Bonds4

About 2,2,3,3,4,4-hexafluorohex-5-enoic acid

2,2,3,3,4,4-hexafluorohex-5-enoic acid (PubChem CID 139827298) has the molecular formula C6H4F6O2 and a molecular weight of 222.08 g/mol. Its IUPAC name is 2,2,3,3,4,4-hexafluorohex-5-enoic acid.

Molecular Properties

Compound Name2,2,3,3,4,4-hexafluorohex-5-enoic acid
PubChem CID139827298
Molecular FormulaC6H4F6O2
Molecular Weight222.08 g/mol
Exact Mass222.01
IUPAC Name2,2,3,3,4,4-hexafluorohex-5-enoic acid
SMILESC=CC(F)(F)C(F)(F)C(F)(F)C(=O)O
InChIInChI=1S/C6H4F6O2/c1-2-4(7,8)6(11,12)5(9,10)3(13)14/h2H,1H2,(H,13,14)
InChIKeyGWCGJJUOHHPXGZ-UHFFFAOYSA-N
XLogP2.16
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.08
LogP ≤ 52.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

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Related Compounds

2,2-Difluoro-4-pentenoic acid
CID 11954656
5,6,6-Trifluorohex-5-enoic acid
CID 10654653
2-Fluoro-2-(trifluoromethyl)pent-4-enoic acid
CID 13239881
3,3-Difluoro-2-oxohex-5-enoic acid
CID 10374761
5,5-Difluoro-4-pentenoic acid
CID 13551221
2,2-Difluoro-5-hexenoic acid
CID 11535590
2,2-Difluoro-6-heptenoic acid
CID 123639574
(E)-7,7,7-trifluorohept-5-enoic acid
CID 101133855
(E)-7,7,8,8,9,9,10,10,10-nonafluorodec-5-enoic acid
CID 101133862
a-Allylhexafluoroisobutyric acid
CID 129805180
(Z)-2,2,3,3,4,4,5,6-octafluorohex-5-enoic acid
CID 12626928
6,6-difluorohex-5-enoic Acid
CID 11298056

Frequently Asked Questions

What is the IUPAC name of 2,2,3,3,4,4-hexafluorohex-5-enoic acid?
The IUPAC name of 2,2,3,3,4,4-hexafluorohex-5-enoic acid (CID 139827298) is 2,2,3,3,4,4-hexafluorohex-5-enoic acid.
What is the SMILES notation for 2,2,3,3,4,4-hexafluorohex-5-enoic acid?
The canonical SMILES for 2,2,3,3,4,4-hexafluorohex-5-enoic acid is C=CC(F)(F)C(F)(F)C(F)(F)C(=O)O.
What is the InChIKey of 2,2,3,3,4,4-hexafluorohex-5-enoic acid?
The InChIKey is GWCGJJUOHHPXGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H4F6O2/c1-2-4(7,8)6(11,12)5(9,10)3(13)14/h2H,1H2,(H,13,14).
What are the key properties of 2,2,3,3,4,4-hexafluorohex-5-enoic acid?
2,2,3,3,4,4-hexafluorohex-5-enoic acid has a molecular weight of 222.08 g/mol, XLogP of 2.16, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,3,3,4,4-hexafluorohex-5-enoic acid is sourced from PubChem (CID 139827298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).